N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 507867
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)c2
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nn[nH]3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O/c1-8-6-12(15(16,17)18)21-13(20-8)4-5-19-14(25)9-2-3-10-11(7-9)23-24-22-10/h2-3,6-7H,4-5H2,1H3,(H,19,25)(H,22,23,24)
• InChIKey: QYIHMUSKCIDJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1945145
• LogD (pH = 7.4): 2.1356082
• Log P: 2.1953425
• 摩尔折射率: 83.7134 cm^3
• 极化性: 31.020332 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5